N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C20H17BrClN7O4 — CID 19442633

About N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442633) has the molecular formula C20H17BrClN7O4 and a molecular weight of 534.76 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 19442633
• Molecular Formula: C20H17BrClN7O4
• Molecular Weight: 534.76 g/mol
• Exact Mass: 533.02
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1onc(C(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Cl)c1Cn1nc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C20H17BrClN7O4/c1-11-7-17(29(31)32)24-28(11)9-15-12(2)33-26-18(15)20(30)23-19-16(22)10-27(25-19)8-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,23,25,30)
• InChIKey: BYLULKJZPIRSGU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 133.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442633) is N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Cl)c1Cn1nc([N+](=O)[O-])cc1C.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is BYLULKJZPIRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN7O4/c1-11-7-17(29(31)32)24-28(11)9-15-12(2)33-26-18(15)20(30)23-19-16(22)10-27(25-19)8-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,23,25,30).

What are the key properties of N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?

N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 534.76 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).